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Update README.md #224

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May 20, 2024
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12 changes: 12 additions & 0 deletions README.md
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Expand Up @@ -7,6 +7,7 @@ Shortcuts
- [Uni-Mol](./unimol/)
- [Uni-Mol+](./unimol_plus/)
- [Uni-Mol Tools](./unimol_tools/)
- [Uni-Mol Docking V2](./unimol_docking_v2/)


**Note**: if you want to install or run our codes, please `cd` to subfolders first.
Expand Down Expand Up @@ -50,8 +51,19 @@ Check this [subfolder](./unimol_tools/) for more detalis.

Documentation of Uni-Mol tools is available at https://unimol.readthedocs.io/en/latest/

Uni-Mol Docking V2: towards realistic and accurate binding pose prediction
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We update unimol docking to Uni-Mol Docking V2, which demonstrates a remarkable improvement in performance, accurately predicting the binding poses of 77+% of ligands in the PoseBusters benchmark with an RMSD value of less than 2.0 Å, and 75+\% passing all quality checks. This represents a significant increase from the 62% achieved by the previous Uni-Mol Docking model. Notably, our Uni-Mol Docking approach generates chemically accurate predictions, circumventing issues such as chirality inversions and steric
clashes that have plagued previous ML models.

Check this [subfolder](./unimol_docking_v2/) for more detalis.

Service of Uni-Mol Docking v2 is avaiable at https://bohrium.dp.tech/apps/unimoldockingv2

News
----
**May 20 2024**: We release Uni-Mol Docking V2, including data, model and weight.

**Jul 7 2023**: We update a new version of Uni-Mol+, including the model setting for OC20 and a better performance on PCQM4MV2.

**Jun 9 2023**: We release Uni-Mol tools for property prediction, representation and downstreams.
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